CID 13448674

Base Information

• Chemical Name: CID 13448674
• CAS No.: 100590-40-7
• Molecular Formula: C₁₂H₁₀O₄S
• Molecular Weight: 250.275
• DSSTox Substance ID: DTXSID301334708

Synonyms:100590-40-7;DTXSID301334708;Dimethyl 1-benzothiophene-4,5-dicarboxylate

Chemical Property of CID 13448674

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 250.02997997
• Heavy Atom Count: 17
• Complexity: 318

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C1=C(C2=C(C=C1)SC=C2)C(=O)OC

Technology Process of CID 13448674

There total 1 articles about CID 13448674 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 5.0%

2-vinylthiophene (1918-82-7,25988-40-3) + dimethyl acetylenedicarboxylate (762-42-5) → dimethyl benzothiophen-4,5-dicarboxylate (100590-40-7) + dimethyl-3,5-di(2-thienyl)cyclohex-1-en-1,2-dicarboxylate (100590-41-8) + tetramethyl (E)-2-(2-butendionato)-6,7-dihydrobenzothiophen-4,5-dicarboxylate (100590-42-9) + tetramethyl (Z)-2-(2-butendionato)-6,7-dihydrobenzothiophen-4,5-dicarboxylate (100590-42-9)

Guidance literature:

In benzene; Product distribution; 8 h, reflux; 10 h, room temperature;

DOI:10.1016/S0040-4020(01)96638-4

upstream raw materials:

2-vinylthiophene

dimethyl acetylenedicarboxylate

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